Computer Prediction of p <i>K</i> <sub>a</sub> Values in Small Molecules and Proteins
Claudio D. Navo, Gonzalo Jiménez‐Osés
Abstract
High Resolution Image Download MS PowerPoint Slide Accurately determining the acid dissociation constants ( K a or their logarithmic form, p K a ) of small molecules and large biomolecules has proven to be pivotal for the study different biological processes and developing new drugs. This Viewpoint summarizes some of the most common methodologies and recent advances described for p K a prediction using computational techniques when experimental values are not easily accessible such as in proteins and/or for the screening of large libraries of new compounds.
Topics & Concepts
BiomoleculeComputer scienceDissociation constantSmall moleculeLogarithmMoleculeAcid dissociation constantDissociation (chemistry)Data scienceChemistryData miningBioinformaticsNanotechnologyMaterials scienceMathematicsPhysical chemistryBiologyBiochemistryOrganic chemistryMathematical analysisAqueous solutionReceptorFree Radicals and AntioxidantsComputational Drug Discovery MethodsChemical Reaction Mechanisms